{"id":40333647,"url":"https://github.com/mlund/teokem-archeology","last_synced_at":"2026-01-20T08:30:44.819Z","repository":{"id":330468471,"uuid":"1120008402","full_name":"mlund/teokem-archeology","owner":"mlund","description":"Collection of old fortran codes for computational chemistry","archived":false,"fork":false,"pushed_at":"2026-01-03T11:05:48.000Z","size":702,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":0,"default_branch":"main","last_synced_at":"2026-01-03T21:51:46.333Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Fortran","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"apache-2.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/mlund.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":".zenodo.json","notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2025-12-20T09:42:07.000Z","updated_at":"2026-01-03T11:05:53.000Z","dependencies_parsed_at":null,"dependency_job_id":null,"html_url":"https://github.com/mlund/teokem-archeology","commit_stats":null,"previous_names":["mlund/teokem-archeology"],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/mlund/teokem-archeology","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mlund%2Fteokem-archeology","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mlund%2Fteokem-archeology/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mlund%2Fteokem-archeology/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mlund%2Fteokem-archeology/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/mlund","download_url":"https://codeload.github.com/mlund/teokem-archeology/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mlund%2Fteokem-archeology/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":28598968,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-01-20T02:08:49.799Z","status":"ssl_error","status_checked_at":"2026-01-20T02:08:44.148Z","response_time":117,"last_error":"SSL_read: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":[],"created_at":"2026-01-20T08:30:44.714Z","updated_at":"2026-01-20T08:30:44.803Z","avatar_url":"https://github.com/mlund.png","language":"Fortran","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Software archeology from Division of Theoretical Chemistry, Lund University \n\nCollection of old fortran codes for computational chemistry.\n\n## Programs\n\nName        | Description\n--------    |:-----------------\n`bulk`      | Metropolis Monte Carlo simulation of multicomponent electrolyte solutions. Ions are modelled as charged, hard particles using the primitive model of electrolytes. Uses [scaled Widom analysis](https://doi.org/10.1080/00268978800100203) for calculating single ion activity coefficients. Calculates radial distribution functions g(r) for all species pairs. Both the original Fortran 77 code is available (`make bulk_f77`) as well as a modernized version (`make bulk`). They give identical results. The code has been used to study [excess chemical potentials of seasalt](https://doi.org/10.1016/S0304-4203(02)00039-7) and the [validity of primitive models](https://doi.org/10.1021/jp808427f).\n\n## Building\n\nThe build uses `gfortran`, but it should be easy to modify to other compilers.\n\n```sh\nmake clean\nmake\n```\n\n## Code Formatting\n\nFortran 90 source files (.f90 and .inc) can be automatically formatted using `fprettify`:\n\n```sh\npip install fprettify\nmake format\n```\n\nSettings are configured in `.fprettify.yaml` (4-space indent, lowercase keywords, whitespace around operators). Legacy .f files are not formatted to preserve historical code.\n\n## Analysis Tools\n\n### Radial Distribution Function (RDF) Analysis\n\nThe `bulk` program saves radial distribution functions g(r) for all species pairs to `rdf.csv`.\nTo visualize the RDF data, use the provided Python plotting script:\n\n```sh\n./src/plot_rdf.py rdf.csv\n```\n\nFor interactive exploration of RDF data in Jupyter notebooks:\n\n```python\nfrom plot_rdf import plot_interactive\nplot_interactive('rdf.csv')\n```\n\n**Requirements:**\n- Python 3\n- pandas\n- matplotlib\n- numpy\n- ipywidgets (for interactive mode only)\n\n## Contributors\n\nThe codes were usually shared from a common source and modified to suit special\npurposes. While there's no single author, here's a list of likely contributors,\nmainly from / visitors at Division of Theoretical Chemistry, Lund University, Sweden:\n\n_Bo Jönsson, Cliff Woodward, Bo Svensson, Peter Bolhuis, Jan Forsman,\nTorbjörn Åkesson, Magnus Ullner, Mikael Lund._ \n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmlund%2Fteokem-archeology","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmlund%2Fteokem-archeology","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmlund%2Fteokem-archeology/lists"}